REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qbk_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.634 177.584 0.083 0.000 1.274 1 A CA 0.000 52.121 52.037 0.139 0.000 0.836 1 A CB 0.000 19.115 19.000 0.192 0.000 0.831 2 K N 0.212 120.661 120.400 0.082 0.000 2.015 2 K HA -0.215 4.105 4.320 0.000 0.000 0.220 2 K C 1.698 178.337 176.600 0.064 0.000 1.055 2 K CA 1.861 58.187 56.287 0.064 0.000 0.951 2 K CB -0.581 31.950 32.500 0.052 0.000 0.725 2 K HN 0.381 nan 8.250 nan 0.000 0.449 3 L N 1.414 122.672 121.223 0.057 0.000 2.109 3 L HA -0.143 4.197 4.340 0.000 0.000 0.207 3 L C 2.617 179.421 176.870 -0.111 0.000 1.086 3 L CA 2.024 56.894 54.840 0.051 0.000 0.760 3 L CB -1.049 41.097 42.059 0.144 0.000 0.910 3 L HN 0.386 nan 8.230 nan 0.000 0.437 4 H N 1.030 119.719 119.070 -0.635 0.000 2.267 4 H HA -0.248 4.308 4.556 0.000 0.000 0.291 4 H C 1.863 176.913 175.328 -0.463 0.000 1.094 4 H CA 2.656 57.960 56.048 -1.240 0.000 1.227 4 H CB -0.223 28.880 29.762 -1.098 0.000 1.351 4 H HN 0.407 nan 8.280 nan 0.000 0.483 5 D N -0.817 119.344 120.400 -0.398 0.000 2.097 5 D HA -0.201 4.439 4.640 0.000 0.000 0.195 5 D C 2.125 178.368 176.300 -0.095 0.000 0.989 5 D CA 1.409 55.222 54.000 -0.310 0.000 0.827 5 D CB -0.936 39.776 40.800 -0.147 0.000 0.966 5 D HN 0.495 nan 8.370 nan 0.000 0.456 6 Y N 0.841 121.103 120.300 -0.064 0.000 2.283 6 Y HA -0.357 4.193 4.550 0.000 0.000 0.285 6 Y C 2.252 178.260 175.900 0.180 0.000 1.176 6 Y CA 1.401 59.542 58.100 0.070 0.000 1.229 6 Y CB -0.360 38.185 38.460 0.141 0.000 0.975 6 Y HN 0.003 nan 8.280 nan 0.000 0.537 7 Y N 1.244 121.673 120.300 0.215 0.000 2.109 7 Y HA -0.138 4.412 4.550 0.000 0.000 0.285 7 Y C 2.559 178.499 175.900 0.066 0.000 1.131 7 Y CA 2.237 60.517 58.100 0.300 0.000 1.121 7 Y CB -0.891 37.725 38.460 0.260 0.000 0.987 7 Y HN 0.018 nan 8.280 nan 0.000 0.495 8 K N 0.583 120.748 120.400 -0.393 0.000 2.009 8 K HA -0.181 4.139 4.320 0.000 0.000 0.210 8 K C 1.346 177.763 176.600 -0.306 0.000 1.049 8 K CA 2.130 58.132 56.287 -0.476 0.000 0.929 8 K CB -0.617 31.667 32.500 -0.360 0.000 0.714 8 K HN 0.433 nan 8.250 nan 0.000 0.440 9 D N 0.810 121.071 120.400 -0.231 0.000 2.074 9 D HA -0.165 4.475 4.640 0.000 0.000 0.221 9 D C 1.893 178.057 176.300 -0.226 0.000 0.972 9 D CA 0.666 54.548 54.000 -0.196 0.000 0.901 9 D CB -0.704 39.996 40.800 -0.166 0.000 1.047 9 D HN 0.253 nan 8.370 nan 0.000 0.453 10 E N 1.359 121.355 120.200 -0.340 0.000 2.021 10 E HA -0.113 4.237 4.350 0.000 0.000 0.200 10 E C 1.261 177.712 176.600 -0.249 0.000 1.015 10 E CA 0.646 56.807 56.400 -0.398 0.000 0.824 10 E CB -0.288 28.875 29.700 -0.894 0.000 0.762 10 E HN 0.005 nan 8.360 nan 0.000 0.454 11 V N 0.172 119.976 119.914 -0.184 0.000 3.898 11 V HA -0.082 4.038 4.120 0.000 0.000 0.270 11 V C 2.179 178.225 176.094 -0.080 0.000 0.952 11 V CA 0.505 62.810 62.300 0.008 0.000 0.958 11 V CB 0.482 32.529 31.823 0.374 0.000 1.230 11 V HN 0.411 nan 8.190 nan 0.000 0.425 12 V N -1.027 118.874 119.914 -0.022 0.000 0.609 12 V HA -0.464 3.656 4.120 0.000 0.000 0.092 12 V C 2.104 178.201 176.094 0.005 0.000 1.683 12 V CA 2.930 65.183 62.300 -0.080 0.000 3.346 12 V CB -1.939 29.704 31.823 -0.300 0.000 0.626 12 V HN 1.069 nan 8.190 nan 0.000 0.642 13 K N 1.262 121.634 120.400 -0.047 0.000 2.097 13 K HA -0.158 4.162 4.320 0.000 0.000 0.206 13 K C 1.886 178.477 176.600 -0.015 0.000 1.049 13 K CA 2.025 58.294 56.287 -0.030 0.000 0.933 13 K CB -0.345 32.120 32.500 -0.057 0.000 0.717 13 K HN 0.522 nan 8.250 nan 0.000 0.442 14 K N 1.764 122.155 120.400 -0.015 0.000 2.032 14 K HA -0.127 4.193 4.320 0.000 0.000 0.209 14 K C 2.010 178.617 176.600 0.011 0.000 1.048 14 K CA 1.775 58.054 56.287 -0.013 0.000 0.927 14 K CB -0.285 32.210 32.500 -0.008 0.000 0.712 14 K HN 0.355 nan 8.250 nan 0.000 0.441 15 L N 0.130 121.412 121.223 0.099 0.000 2.109 15 L HA -0.110 4.230 4.340 0.000 0.000 0.207 15 L C 2.658 179.558 176.870 0.049 0.000 1.086 15 L CA 0.517 55.481 54.840 0.206 0.000 0.760 15 L CB -0.537 41.769 42.059 0.411 0.000 0.910 15 L HN 0.036 nan 8.230 nan 0.000 0.437 16 M N 0.451 120.089 119.600 0.064 0.000 2.213 16 M HA -0.113 4.367 4.480 0.000 0.000 0.263 16 M C 2.305 178.570 176.300 -0.059 0.000 1.062 16 M CA 2.153 57.466 55.300 0.021 0.000 1.105 16 M CB -1.297 31.334 32.600 0.053 0.000 1.385 16 M HN 0.499 nan 8.290 nan 0.000 0.417 17 T N -3.591 110.924 114.554 -0.065 0.000 3.044 17 T HA 0.096 4.446 4.350 0.000 0.000 0.250 17 T C 1.604 176.222 174.700 -0.138 0.000 1.081 17 T CA 0.175 62.224 62.100 -0.085 0.000 1.040 17 T CB 0.572 69.399 68.868 -0.067 0.000 0.962 17 T HN 0.188 nan 8.240 nan 0.000 0.506 18 E N 1.157 121.246 120.200 -0.184 0.000 2.041 18 E HA 0.170 4.520 4.350 0.000 0.000 0.202 18 E C 1.399 177.750 176.600 -0.416 0.000 0.945 18 E CA 0.516 56.716 56.400 -0.333 0.000 0.878 18 E CB -0.254 29.188 29.700 -0.431 0.000 0.886 18 E HN 0.512 nan 8.360 nan 0.000 0.487 19 F N 1.292 121.035 119.950 -0.346 0.000 2.546 19 F HA -0.036 4.491 4.527 0.000 0.000 0.298 19 F C 0.790 176.284 175.800 -0.510 0.000 1.120 19 F CA 0.806 58.537 58.000 -0.447 0.000 1.456 19 F CB -0.593 38.010 39.000 -0.662 0.000 1.088 19 F HN 0.183 nan 8.300 nan 0.000 0.572 20 N N 0.091 118.590 118.700 -0.335 0.000 2.525 20 N HA -0.260 4.480 4.740 0.000 0.000 0.283 20 N C -1.465 173.955 175.510 -0.150 0.000 1.259 20 N CA 0.160 53.090 53.050 -0.201 0.000 0.689 20 N CB -1.431 36.996 38.487 -0.099 0.000 0.899 20 N HN 0.166 nan 8.380 nan 0.000 0.541 21 Y N 1.849 122.201 120.300 0.086 0.000 2.313 21 Y HA 0.275 4.825 4.550 0.000 0.000 0.332 21 Y C 1.796 177.719 175.900 0.038 0.000 1.071 21 Y CA -0.949 57.188 58.100 0.061 0.000 1.169 21 Y CB 0.736 39.231 38.460 0.058 0.000 1.192 21 Y HN 0.502 nan 8.280 nan 0.000 0.487 22 N N 0.047 118.864 118.700 0.195 0.000 2.381 22 N HA -0.115 4.625 4.740 0.000 0.000 0.182 22 N C 0.220 175.784 175.510 0.090 0.000 1.025 22 N CA 0.536 53.651 53.050 0.107 0.000 0.888 22 N CB 0.241 38.776 38.487 0.080 0.000 0.965 22 N HN 0.356 nan 8.380 nan 0.000 0.438 23 S N -0.651 115.112 115.700 0.104 0.000 2.521 23 S HA 0.307 4.777 4.470 0.000 0.000 0.295 23 S C 0.510 175.150 174.600 0.068 0.000 1.098 23 S CA -0.820 57.419 58.200 0.064 0.000 0.999 23 S CB 1.963 65.184 63.200 0.034 0.000 1.034 23 S HN -0.020 nan 8.310 nan 0.000 0.483 24 V N 5.315 125.258 119.914 0.048 0.000 2.720 24 V HA 0.038 4.158 4.120 0.000 0.000 0.256 24 V C 1.154 177.265 176.094 0.028 0.000 1.082 24 V CA 1.660 63.984 62.300 0.040 0.000 1.101 24 V CB -0.422 31.410 31.823 0.014 0.000 0.693 24 V HN 0.852 nan 8.190 nan 0.000 0.479 25 M N 0.785 120.394 119.600 0.016 0.000 3.709 25 M HA 0.285 4.765 4.480 0.000 0.000 0.202 25 M C 0.579 176.855 176.300 -0.041 0.000 1.360 25 M CA 0.468 55.771 55.300 0.005 0.000 1.600 25 M CB 0.002 32.607 32.600 0.008 0.000 1.061 25 M HN 0.363 nan 8.290 nan 0.000 0.575 26 Q N 0.037 119.784 119.800 -0.088 0.000 2.439 26 Q HA 0.153 4.493 4.340 0.000 0.000 0.193 26 Q C -0.276 175.500 176.000 -0.374 0.000 0.724 26 Q CA 0.622 56.260 55.803 -0.275 0.000 0.919 26 Q CB 0.340 28.839 28.738 -0.399 0.000 1.289 26 Q HN 0.271 nan 8.270 nan 0.000 0.440 27 V N 2.897 122.686 119.914 -0.207 0.000 2.798 27 V HA 0.030 4.150 4.120 0.000 0.000 0.295 27 V C -2.277 173.881 176.094 0.106 0.000 1.066 27 V CA -0.569 61.757 62.300 0.042 0.000 1.244 27 V CB -1.055 30.912 31.823 0.240 0.000 0.829 27 V HN 0.105 nan 8.190 nan 0.000 0.464 28 P HA 0.036 nan 4.420 nan 0.000 0.242 28 P C 0.067 177.433 177.300 0.111 0.000 1.116 28 P CA 0.594 63.713 63.100 0.030 0.000 0.954 28 P CB 0.069 31.768 31.700 -0.003 0.000 0.908 29 R N 1.836 122.394 120.500 0.097 0.000 2.652 29 R HA 0.381 4.721 4.340 0.000 0.000 0.272 29 R C -0.054 176.180 176.300 -0.109 0.000 1.162 29 R CA -0.723 55.369 56.100 -0.012 0.000 1.199 29 R CB -0.060 30.343 30.300 0.172 0.000 1.166 29 R HN 0.109 nan 8.270 nan 0.000 0.597 30 V N 0.970 120.781 119.914 -0.171 0.000 2.498 30 V HA 0.183 4.303 4.120 0.000 0.000 0.279 30 V C 0.012 175.937 176.094 -0.282 0.000 1.048 30 V CA -0.320 61.825 62.300 -0.257 0.000 0.967 30 V CB 1.079 32.632 31.823 -0.450 0.000 0.988 30 V HN 0.630 nan 8.190 nan 0.000 0.473 31 E N 6.381 126.441 120.200 -0.232 0.000 2.546 31 E HA 0.278 4.628 4.350 0.000 0.000 0.227 31 E C -0.101 176.371 176.600 -0.213 0.000 1.009 31 E CA -0.764 55.520 56.400 -0.194 0.000 0.813 31 E CB 0.178 29.817 29.700 -0.101 0.000 1.269 31 E HN 0.613 nan 8.360 nan 0.000 0.432 32 K N 2.946 123.160 120.400 -0.310 0.000 5.839 32 K HA -0.240 4.080 4.320 0.000 0.000 0.640 32 K C -0.933 175.553 176.600 -0.191 0.000 2.290 32 K CA 0.802 56.924 56.287 -0.276 0.000 1.667 32 K CB -1.000 31.376 32.500 -0.207 0.000 1.869 32 K HN 0.540 nan 8.250 nan 0.000 0.270 33 I N 3.316 123.777 120.570 -0.182 0.000 3.004 33 I HA -0.008 4.162 4.170 0.000 0.000 0.287 33 I C 2.095 178.131 176.117 -0.136 0.000 1.144 33 I CA 1.009 62.254 61.300 -0.092 0.000 1.353 33 I CB 0.952 38.924 38.000 -0.046 0.000 1.417 33 I HN 0.942 nan 8.210 nan 0.000 0.602 34 T N 0.910 115.407 114.554 -0.094 0.000 3.138 34 T HA 0.421 4.771 4.350 0.000 0.000 0.245 34 T C 0.426 175.055 174.700 -0.118 0.000 0.982 34 T CA -0.313 61.728 62.100 -0.098 0.000 1.134 34 T CB -0.173 68.668 68.868 -0.045 0.000 1.032 34 T HN 0.350 nan 8.240 nan 0.000 0.442 35 L N 1.412 122.586 121.223 -0.080 0.000 0.586 35 L HA -0.199 4.141 4.340 0.000 0.000 0.356 35 L C 0.564 177.409 176.870 -0.042 0.000 1.004 35 L CA 0.564 55.363 54.840 -0.068 0.000 1.223 35 L CB -0.623 41.341 42.059 -0.159 0.000 0.012 35 L HN 0.616 nan 8.230 nan 0.000 0.092 36 N N 1.203 119.894 118.700 -0.015 0.000 2.801 36 N HA 0.107 4.847 4.740 0.000 0.000 0.280 36 N C 0.447 175.954 175.510 -0.005 0.000 0.835 36 N CA 0.461 53.504 53.050 -0.011 0.000 1.145 36 N CB 0.301 38.787 38.487 -0.001 0.000 1.516 36 N HN 0.638 nan 8.380 nan 0.000 1.122 37 M N 1.081 120.687 119.600 0.010 0.000 2.573 37 M HA -0.107 4.373 4.480 0.000 0.000 0.184 37 M C -0.744 175.556 176.300 -0.001 0.000 0.953 37 M CA 0.635 55.943 55.300 0.013 0.000 0.592 37 M CB -1.199 31.413 32.600 0.020 0.000 1.151 37 M HN 0.380 nan 8.290 nan 0.000 0.850 38 G N 1.676 110.473 108.800 -0.004 0.000 3.064 38 G HA2 0.389 4.349 3.960 0.000 0.000 0.286 38 G HA3 0.389 4.349 3.960 0.000 0.000 0.286 38 G C 0.581 175.468 174.900 -0.022 0.000 0.834 38 G CA 0.036 45.129 45.100 -0.013 0.000 1.856 38 G HN 0.610 nan 8.290 nan 0.000 0.559 39 V N 2.718 122.620 119.914 -0.020 0.000 2.720 39 V HA 0.115 4.235 4.120 0.000 0.000 0.256 39 V C 2.202 178.271 176.094 -0.042 0.000 1.082 39 V CA 2.445 64.729 62.300 -0.027 0.000 1.101 39 V CB -0.826 30.985 31.823 -0.021 0.000 0.693 39 V HN 1.123 nan 8.190 nan 0.000 0.479 40 G N -0.466 108.311 108.800 -0.040 0.000 2.583 40 G HA2 -0.388 3.572 3.960 0.000 0.000 0.292 40 G HA3 -0.388 3.572 3.960 0.000 0.000 0.292 40 G C 0.431 175.310 174.900 -0.036 0.000 1.203 40 G CA 0.690 45.763 45.100 -0.045 0.000 0.987 40 G HN 0.553 nan 8.290 nan 0.000 0.554 41 E N -1.648 118.527 120.200 -0.042 0.000 3.673 41 E HA -0.369 3.981 4.350 0.000 0.000 0.332 41 E C 2.213 178.802 176.600 -0.018 0.000 1.360 41 E CA 3.901 60.288 56.400 -0.020 0.000 1.757 41 E CB -1.757 27.924 29.700 -0.031 0.000 1.646 41 E HN 2.631 nan 8.360 nan 0.000 0.353 42 A N 0.299 123.086 122.820 -0.055 0.000 1.346 42 A HA -0.422 3.898 4.320 0.000 0.000 0.342 42 A C 1.732 179.239 177.584 -0.128 0.000 1.689 42 A CA 4.012 55.984 52.037 -0.108 0.000 1.090 42 A CB -2.118 16.778 19.000 -0.173 0.000 1.472 42 A HN 1.020 nan 8.150 nan 0.000 0.721 43 I N 0.158 120.614 120.570 -0.191 0.000 2.191 43 I HA -0.257 3.913 4.170 0.000 0.000 0.248 43 I C 2.410 178.494 176.117 -0.056 0.000 1.061 43 I CA 3.242 64.454 61.300 -0.147 0.000 1.329 43 I CB -0.602 37.394 38.000 -0.008 0.000 1.024 43 I HN 1.086 nan 8.210 nan 0.000 0.423 44 A N -0.508 122.296 122.820 -0.027 0.000 1.824 44 A HA -0.194 4.126 4.320 0.000 0.000 0.215 44 A C 2.175 179.744 177.584 -0.025 0.000 1.244 44 A CA 1.927 53.956 52.037 -0.013 0.000 0.604 44 A CB -1.252 17.746 19.000 -0.003 0.000 0.900 44 A HN 0.527 nan 8.150 nan 0.000 0.455 45 D N -2.170 118.213 120.400 -0.028 0.000 2.216 45 D HA -0.004 4.636 4.640 0.000 0.000 0.208 45 D C 0.930 177.207 176.300 -0.039 0.000 0.960 45 D CA 1.171 55.154 54.000 -0.029 0.000 0.861 45 D CB 0.043 40.829 40.800 -0.024 0.000 0.985 45 D HN 0.454 nan 8.370 nan 0.000 0.493 46 K N -1.800 118.569 120.400 -0.053 0.000 3.658 46 K HA -0.302 4.018 4.320 0.000 0.000 0.372 46 K C 1.493 178.063 176.600 -0.049 0.000 0.598 46 K CA 1.748 57.996 56.287 -0.064 0.000 1.635 46 K CB -1.040 31.421 32.500 -0.066 0.000 1.178 46 K HN 0.058 nan 8.250 nan 0.000 0.470 47 K N 1.478 121.855 120.400 -0.038 0.000 2.167 47 K HA 0.050 4.370 4.320 0.000 0.000 0.203 47 K C 1.908 178.491 176.600 -0.028 0.000 1.052 47 K CA 1.285 57.554 56.287 -0.031 0.000 0.956 47 K CB -0.132 32.353 32.500 -0.025 0.000 0.735 47 K HN 0.510 nan 8.250 nan 0.000 0.451 48 L N -0.689 120.518 121.223 -0.028 0.000 2.261 48 L HA -0.115 4.225 4.340 0.000 0.000 0.216 48 L C 1.909 178.764 176.870 -0.025 0.000 1.114 48 L CA 1.148 55.974 54.840 -0.024 0.000 0.777 48 L CB -0.556 41.489 42.059 -0.023 0.000 0.910 48 L HN 0.096 nan 8.230 nan 0.000 0.440 49 L N 1.797 123.001 121.223 -0.032 0.000 2.007 49 L HA -0.164 4.176 4.340 0.000 0.000 0.205 49 L C 2.361 179.214 176.870 -0.027 0.000 1.073 49 L CA 2.534 57.354 54.840 -0.032 0.000 0.744 49 L CB -1.057 40.976 42.059 -0.043 0.000 0.898 49 L HN 0.583 nan 8.230 nan 0.000 0.435 50 D N -1.048 119.334 120.400 -0.029 0.000 2.265 50 D HA -0.230 4.410 4.640 0.000 0.000 0.208 50 D C 1.475 177.762 176.300 -0.022 0.000 0.977 50 D CA 1.188 55.172 54.000 -0.026 0.000 0.871 50 D CB -0.493 40.291 40.800 -0.027 0.000 0.925 50 D HN 0.572 nan 8.370 nan 0.000 0.485 51 N N 1.233 119.921 118.700 -0.019 0.000 2.051 51 N HA -0.076 4.664 4.740 0.000 0.000 0.192 51 N C 2.147 177.652 175.510 -0.008 0.000 1.049 51 N CA 1.216 54.257 53.050 -0.014 0.000 0.845 51 N CB -0.161 38.318 38.487 -0.013 0.000 1.031 51 N HN 0.137 nan 8.380 nan 0.000 0.425 52 A N 1.142 123.958 122.820 -0.007 0.000 1.978 52 A HA -0.089 4.231 4.320 0.000 0.000 0.220 52 A C 2.211 179.793 177.584 -0.003 0.000 1.170 52 A CA 1.758 53.796 52.037 0.002 0.000 0.636 52 A CB -0.799 18.200 19.000 -0.002 0.000 0.810 52 A HN 0.407 nan 8.150 nan 0.000 0.448 53 A N 0.065 122.877 122.820 -0.014 0.000 1.824 53 A HA 0.157 4.477 4.320 0.000 0.000 0.215 53 A C 2.566 180.138 177.584 -0.021 0.000 1.209 53 A CA 2.282 54.307 52.037 -0.020 0.000 0.614 53 A CB -1.400 17.586 19.000 -0.025 0.000 0.852 53 A HN 1.204 nan 8.150 nan 0.000 0.447 54 A N -0.484 122.323 122.820 -0.021 0.000 1.986 54 A HA -0.254 4.066 4.320 0.000 0.000 0.220 54 A C 1.737 179.309 177.584 -0.020 0.000 1.171 54 A CA 2.382 54.405 52.037 -0.024 0.000 0.640 54 A CB -0.931 18.055 19.000 -0.024 0.000 0.811 54 A HN 0.574 nan 8.150 nan 0.000 0.451 55 D N -0.905 119.492 120.400 -0.005 0.000 2.117 55 D HA -0.113 4.527 4.640 0.000 0.000 0.197 55 D C 1.770 178.084 176.300 0.023 0.000 0.987 55 D CA 0.736 54.748 54.000 0.019 0.000 0.829 55 D CB -0.035 40.789 40.800 0.040 0.000 0.961 55 D HN 0.254 nan 8.370 nan 0.000 0.460 56 L N 0.312 121.538 121.223 0.005 0.000 2.156 56 L HA 0.107 4.447 4.340 0.000 0.000 0.208 56 L C 1.939 178.777 176.870 -0.054 0.000 1.095 56 L CA 1.110 55.940 54.840 -0.016 0.000 0.770 56 L CB -1.069 40.976 42.059 -0.024 0.000 0.914 56 L HN -0.016 nan 8.230 nan 0.000 0.439 57 A N -1.073 121.719 122.820 -0.047 0.000 2.248 57 A HA 0.104 4.424 4.320 0.000 0.000 0.210 57 A C 2.240 179.788 177.584 -0.059 0.000 1.174 57 A CA 1.168 53.172 52.037 -0.055 0.000 0.750 57 A CB -0.386 18.588 19.000 -0.044 0.000 0.780 57 A HN 0.462 nan 8.150 nan 0.000 0.478 58 A N 0.220 123.003 122.820 -0.061 0.000 1.901 58 A HA 0.169 4.489 4.320 0.000 0.000 0.210 58 A C 1.873 179.386 177.584 -0.118 0.000 1.208 58 A CA 0.951 52.944 52.037 -0.074 0.000 0.644 58 A CB -0.437 18.529 19.000 -0.056 0.000 0.863 58 A HN 0.443 nan 8.150 nan 0.000 0.454 59 I N 0.878 121.342 120.570 -0.178 0.000 2.454 59 I HA -0.090 4.080 4.170 0.000 0.000 0.254 59 I C 0.734 176.788 176.117 -0.105 0.000 1.156 59 I CA 1.038 62.159 61.300 -0.299 0.000 1.433 59 I CB -0.304 37.452 38.000 -0.406 0.000 1.082 59 I HN 0.327 nan 8.210 nan 0.000 0.432 60 S N 0.148 115.782 115.700 -0.110 0.000 2.594 60 S HA 0.537 5.007 4.470 0.000 0.000 0.296 60 S C 0.664 175.217 174.600 -0.078 0.000 1.124 60 S CA -0.382 57.756 58.200 -0.103 0.000 1.011 60 S CB 1.621 64.703 63.200 -0.198 0.000 1.016 60 S HN 0.231 nan 8.310 nan 0.000 0.485 61 G N 1.709 110.477 108.800 -0.053 0.000 2.535 61 G HA2 -0.034 3.926 3.960 0.000 0.000 0.218 61 G HA3 -0.034 3.926 3.960 0.000 0.000 0.218 61 G C 0.720 175.591 174.900 -0.049 0.000 1.122 61 G CA 0.379 45.453 45.100 -0.043 0.000 0.769 61 G HN 0.879 nan 8.290 nan 0.000 0.549 62 Q N 0.447 120.209 119.800 -0.064 0.000 2.306 62 Q HA 0.259 4.599 4.340 0.000 0.000 0.241 62 Q C -0.406 175.556 176.000 -0.063 0.000 0.948 62 Q CA -0.625 55.141 55.803 -0.063 0.000 0.886 62 Q CB 1.290 29.982 28.738 -0.077 0.000 1.227 62 Q HN 0.120 nan 8.270 nan 0.000 0.457 63 K N 2.715 123.083 120.400 -0.052 0.000 2.402 63 K HA 0.190 4.510 4.320 0.000 0.000 0.285 63 K C -2.181 174.387 176.600 -0.053 0.000 1.054 63 K CA -1.302 54.956 56.287 -0.047 0.000 1.001 63 K CB 0.138 32.615 32.500 -0.038 0.000 0.946 63 K HN 0.398 nan 8.250 nan 0.000 0.473 64 P HA -0.068 nan 4.420 nan 0.000 0.269 64 P C -1.096 176.178 177.300 -0.044 0.000 1.209 64 P CA -0.345 62.723 63.100 -0.053 0.000 0.776 64 P CB 0.445 32.117 31.700 -0.047 0.000 0.876 65 L N 4.742 125.939 121.223 -0.045 0.000 2.287 65 L HA 0.357 4.697 4.340 0.000 0.000 0.280 65 L C -0.232 176.620 176.870 -0.030 0.000 1.055 65 L CA -0.447 54.371 54.840 -0.036 0.000 0.863 65 L CB -0.400 41.636 42.059 -0.038 0.000 1.245 65 L HN 0.318 nan 8.230 nan 0.000 0.432 66 I N 5.669 126.223 120.570 -0.027 0.000 2.691 66 I HA 0.029 4.199 4.170 0.000 0.000 0.288 66 I C 0.734 176.841 176.117 -0.017 0.000 1.143 66 I CA 0.001 61.287 61.300 -0.023 0.000 1.364 66 I CB 0.170 38.155 38.000 -0.025 0.000 1.435 66 I HN 0.869 nan 8.210 nan 0.000 0.551 67 T N 4.454 119.000 114.554 -0.013 0.000 2.619 67 T HA 0.219 4.569 4.350 0.000 0.000 0.330 67 T C 0.071 174.774 174.700 0.005 0.000 1.037 67 T CA -0.188 61.909 62.100 -0.005 0.000 1.005 67 T CB 1.033 69.900 68.868 -0.003 0.000 1.084 67 T HN 0.607 nan 8.240 nan 0.000 0.521 68 K N -1.338 119.072 120.400 0.017 0.000 2.469 68 K HA 0.738 5.058 4.320 0.000 0.000 0.268 68 K C -0.672 175.960 176.600 0.053 0.000 1.027 68 K CA -0.422 55.887 56.287 0.037 0.000 0.893 68 K CB 1.821 34.339 32.500 0.031 0.000 1.460 68 K HN 0.961 nan 8.250 nan 0.000 0.449 69 A N 0.758 123.630 122.820 0.086 0.000 2.304 69 A HA 0.469 4.789 4.320 0.000 0.000 0.271 69 A C 0.374 177.986 177.584 0.047 0.000 1.091 69 A CA 0.056 52.140 52.037 0.078 0.000 0.812 69 A CB 0.704 19.772 19.000 0.113 0.000 1.056 69 A HN 0.677 nan 8.150 nan 0.000 0.489 70 R N 0.057 120.576 120.500 0.031 0.000 1.792 70 R HA 0.169 4.509 4.340 0.000 0.000 0.139 70 R C 1.818 178.126 176.300 0.013 0.000 2.091 70 R CA 0.524 56.637 56.100 0.021 0.000 1.697 70 R CB -0.568 29.743 30.300 0.018 0.000 1.340 70 R HN 0.796 nan 8.270 nan 0.000 0.481 71 K N 0.939 121.344 120.400 0.009 0.000 2.360 71 K HA -0.135 4.185 4.320 0.000 0.000 0.201 71 K C 0.904 177.499 176.600 -0.008 0.000 1.046 71 K CA 1.706 57.994 56.287 0.001 0.000 0.940 71 K CB -0.031 32.470 32.500 0.001 0.000 0.748 71 K HN 0.457 nan 8.250 nan 0.000 0.465 72 S N -1.411 114.280 115.700 -0.015 0.000 2.260 72 S HA -0.217 4.253 4.470 0.000 0.000 0.243 72 S C 0.205 174.765 174.600 -0.067 0.000 1.065 72 S CA 1.296 59.468 58.200 -0.047 0.000 2.199 72 S CB -1.752 61.431 63.200 -0.028 0.000 1.307 72 S HN 0.145 nan 8.310 nan 0.000 0.497 73 V N 3.328 123.214 119.914 -0.045 0.000 2.681 73 V HA 0.442 4.562 4.120 0.000 0.000 0.306 73 V C 0.676 176.741 176.094 -0.049 0.000 1.077 73 V CA 0.921 63.190 62.300 -0.051 0.000 1.224 73 V CB -0.259 31.540 31.823 -0.041 0.000 0.879 73 V HN 1.442 nan 8.190 nan 0.000 0.494 74 A N 3.751 126.528 122.820 -0.070 0.000 2.604 74 A HA 0.699 5.019 4.320 0.000 0.000 0.295 74 A C 0.944 178.375 177.584 -0.254 0.000 1.067 74 A CA -0.082 51.899 52.037 -0.094 0.000 0.683 74 A CB 1.167 20.253 19.000 0.143 0.000 1.281 74 A HN 0.974 nan 8.150 nan 0.000 0.407 75 G N 0.006 108.468 108.800 -0.564 0.000 2.479 75 G HA2 0.052 4.012 3.960 0.000 0.000 0.220 75 G HA3 0.052 4.012 3.960 0.000 0.000 0.220 75 G C 0.817 175.413 174.900 -0.508 0.000 1.115 75 G CA 1.799 46.553 45.100 -0.577 0.000 0.757 75 G HN 0.568 nan 8.290 nan 0.000 0.560 76 F N 0.184 120.106 119.950 -0.046 0.000 2.281 76 F HA 0.545 5.072 4.527 0.000 0.000 0.257 76 F C 1.817 177.578 175.800 -0.065 0.000 1.220 76 F CA 0.685 58.661 58.000 -0.040 0.000 1.038 76 F CB -0.417 38.563 39.000 -0.034 0.000 1.015 76 F HN -0.042 nan 8.300 nan 0.000 0.560 77 K N -0.800 119.707 120.400 0.179 0.000 3.747 77 K HA 0.479 4.799 4.320 0.000 0.000 0.286 77 K C -1.029 175.381 176.600 -0.317 0.000 1.421 77 K CA -0.349 55.906 56.287 -0.053 0.000 1.450 77 K CB -0.390 32.116 32.500 0.011 0.000 2.881 77 K HN 0.175 nan 8.250 nan 0.000 0.779 78 I N 1.029 120.986 120.570 -1.022 0.000 8.975 78 I HA -0.238 3.932 4.170 0.000 0.000 0.126 78 I C -1.256 174.403 176.117 -0.763 0.000 1.857 78 I CA 1.233 61.649 61.300 -1.474 0.000 2.051 78 I CB -0.361 37.347 38.000 -0.487 0.000 3.917 78 I HN 0.528 nan 8.210 nan 0.000 0.173 79 R N 3.880 124.108 120.500 -0.454 0.000 2.510 79 R HA 0.548 4.888 4.340 0.000 0.000 0.287 79 R C 0.262 176.630 176.300 0.114 0.000 1.084 79 R CA -0.878 55.219 56.100 -0.004 0.000 0.934 79 R CB 1.653 32.047 30.300 0.155 0.000 1.201 79 R HN 0.581 nan 8.270 nan 0.000 0.431 80 Q N 1.774 121.606 119.800 0.053 0.000 2.741 80 Q HA -0.376 3.964 4.340 0.000 0.000 0.469 80 Q C 1.436 177.491 176.000 0.090 0.000 0.526 80 Q CA 2.965 58.802 55.803 0.058 0.000 1.025 80 Q CB -1.364 27.403 28.738 0.048 0.000 1.575 80 Q HN 0.888 nan 8.270 nan 0.000 1.119 81 G N -1.427 107.432 108.800 0.099 0.000 2.771 81 G HA2 -0.262 3.698 3.960 0.000 0.000 0.214 81 G HA3 -0.262 3.698 3.960 0.000 0.000 0.214 81 G C -0.250 174.746 174.900 0.159 0.000 1.331 81 G CA 0.762 45.917 45.100 0.092 0.000 0.812 81 G HN 0.823 nan 8.290 nan 0.000 0.628 82 Y N 1.194 121.494 120.300 0.000 0.000 2.783 82 Y HA -0.130 4.420 4.550 0.000 0.000 0.143 82 Y C -1.891 174.003 175.900 -0.010 0.000 1.735 82 Y CA -0.205 57.894 58.100 -0.002 0.000 1.154 82 Y CB -0.889 37.574 38.460 0.006 0.000 1.768 82 Y HN 0.180 nan 8.280 nan 0.000 0.305 83 P HA 0.134 nan 4.420 nan 0.000 0.268 83 P C 0.454 177.765 177.300 0.018 0.000 1.208 83 P CA 0.631 63.724 63.100 -0.011 0.000 0.777 83 P CB 0.719 32.381 31.700 -0.063 0.000 0.875 84 I N -0.373 120.209 120.570 0.019 0.000 4.317 84 I HA 0.287 4.457 4.170 0.000 0.000 0.289 84 I C 1.125 177.237 176.117 -0.008 0.000 1.164 84 I CA 0.314 61.624 61.300 0.016 0.000 1.312 84 I CB 0.425 38.443 38.000 0.030 0.000 1.569 84 I HN 0.465 nan 8.210 nan 0.000 0.450 85 G N 0.254 109.049 108.800 -0.008 0.000 2.976 85 G HA2 0.512 4.472 3.960 0.000 0.000 0.276 85 G HA3 0.512 4.472 3.960 0.000 0.000 0.276 85 G C -1.544 173.347 174.900 -0.016 0.000 1.207 85 G CA -0.076 45.016 45.100 -0.013 0.000 0.803 85 G HN 0.218 nan 8.290 nan 0.000 0.572 86 C N 0.432 119.721 119.300 -0.018 0.000 3.309 86 C HA 0.475 4.935 4.460 0.000 0.000 0.335 86 C C 0.998 175.969 174.990 -0.032 0.000 1.018 86 C CA -1.163 57.839 59.018 -0.026 0.000 1.326 86 C CB -0.034 27.690 27.740 -0.027 0.000 1.752 86 C HN 1.084 nan 8.230 nan 0.000 0.567 87 K N 1.655 122.035 120.400 -0.034 0.000 1.972 87 K HA -0.006 4.314 4.320 0.000 0.000 0.227 87 K C 0.533 177.092 176.600 -0.069 0.000 1.046 87 K CA 1.791 58.051 56.287 -0.044 0.000 1.013 87 K CB -0.663 31.813 32.500 -0.041 0.000 0.741 87 K HN 1.221 nan 8.250 nan 0.000 0.446 88 V N 1.799 121.666 119.914 -0.078 0.000 5.979 88 V HA -0.208 3.912 4.120 0.000 0.000 0.296 88 V C 0.441 176.446 176.094 -0.148 0.000 0.582 88 V CA 0.594 62.831 62.300 -0.106 0.000 0.932 88 V CB -2.962 28.793 31.823 -0.113 0.000 1.005 88 V HN 0.827 nan 8.190 nan 0.000 0.511 89 T N 1.464 115.939 114.554 -0.132 0.000 2.640 89 T HA 0.584 4.934 4.350 0.000 0.000 0.316 89 T C 0.075 174.652 174.700 -0.205 0.000 1.036 89 T CA -0.493 61.513 62.100 -0.157 0.000 1.009 89 T CB 1.302 70.099 68.868 -0.120 0.000 1.017 89 T HN 0.424 nan 8.240 nan 0.000 0.530 90 L N 0.817 121.905 121.223 -0.225 0.000 2.313 90 L HA 0.588 4.928 4.340 0.000 0.000 0.268 90 L C 0.089 176.839 176.870 -0.199 0.000 1.010 90 L CA -0.858 53.837 54.840 -0.241 0.000 0.814 90 L CB 1.890 43.772 42.059 -0.295 0.000 1.304 90 L HN 0.853 nan 8.230 nan 0.000 0.441 91 R N 1.000 121.395 120.500 -0.174 0.000 2.473 91 R HA 0.408 4.748 4.340 0.000 0.000 0.303 91 R C 0.599 176.803 176.300 -0.160 0.000 1.002 91 R CA -0.087 55.918 56.100 -0.158 0.000 0.884 91 R CB 0.518 30.756 30.300 -0.103 0.000 1.173 91 R HN 0.787 nan 8.270 nan 0.000 0.464 92 G N 3.314 111.955 108.800 -0.264 0.000 3.023 92 G HA2 -0.470 3.490 3.960 0.000 0.000 0.311 92 G HA3 -0.470 3.490 3.960 0.000 0.000 0.311 92 G C 1.039 175.952 174.900 0.021 0.000 1.098 92 G CA 1.314 46.257 45.100 -0.261 0.000 1.027 92 G HN 0.629 nan 8.290 nan 0.000 0.991 93 E N 0.047 120.303 120.200 0.092 0.000 2.019 93 E HA -0.202 4.148 4.350 0.000 0.000 0.208 93 E C 2.581 179.252 176.600 0.118 0.000 1.030 93 E CA 1.740 58.218 56.400 0.130 0.000 0.856 93 E CB -0.504 29.236 29.700 0.068 0.000 0.781 93 E HN 0.416 nan 8.360 nan 0.000 0.471 94 R N 0.599 121.129 120.500 0.051 0.000 2.170 94 R HA -0.097 4.243 4.340 0.000 0.000 0.242 94 R C 2.292 178.638 176.300 0.075 0.000 1.145 94 R CA 1.347 57.476 56.100 0.048 0.000 0.984 94 R CB -0.454 29.841 30.300 -0.008 0.000 0.869 94 R HN 0.276 nan 8.270 nan 0.000 0.455 95 M N -1.319 118.282 119.600 0.001 0.000 2.074 95 M HA -0.211 4.269 4.480 0.000 0.000 0.259 95 M C 1.376 177.739 176.300 0.105 0.000 1.079 95 M CA 1.772 57.041 55.300 -0.052 0.000 1.119 95 M CB -0.521 31.883 32.600 -0.326 0.000 1.297 95 M HN 0.247 nan 8.290 nan 0.000 0.416 96 W N 1.158 122.498 121.300 0.067 0.000 2.342 96 W HA -0.212 4.448 4.660 0.000 0.000 0.297 96 W C 2.364 178.969 176.519 0.143 0.000 1.213 96 W CA 1.612 59.018 57.345 0.103 0.000 1.251 96 W CB -1.028 28.461 29.460 0.048 0.000 1.136 96 W HN 0.510 nan 8.180 nan 0.000 0.526 97 E N 0.085 120.478 120.200 0.321 0.000 2.110 97 E HA -0.228 4.122 4.350 0.000 0.000 0.193 97 E C 2.072 178.767 176.600 0.157 0.000 0.988 97 E CA 1.148 57.666 56.400 0.195 0.000 0.804 97 E CB -0.755 29.032 29.700 0.146 0.000 0.745 97 E HN 0.242 nan 8.360 nan 0.000 0.458 98 F N 0.371 120.354 119.950 0.055 0.000 2.163 98 F HA -0.109 4.418 4.527 0.000 0.000 0.297 98 F C 1.980 177.804 175.800 0.039 0.000 1.094 98 F CA 0.987 58.989 58.000 0.003 0.000 1.290 98 F CB -0.527 38.458 39.000 -0.026 0.000 1.017 98 F HN 0.009 nan 8.300 nan 0.000 0.483 99 F N 1.117 121.062 119.950 -0.008 0.000 2.494 99 F HA -0.062 4.465 4.527 0.000 0.000 0.298 99 F C 1.917 177.610 175.800 -0.179 0.000 1.106 99 F CA 1.375 59.309 58.000 -0.109 0.000 1.452 99 F CB -0.314 38.695 39.000 0.015 0.000 1.085 99 F HN 0.079 nan 8.300 nan 0.000 0.569 100 E N -0.154 119.972 120.200 -0.123 0.000 2.110 100 E HA 0.048 4.398 4.350 0.000 0.000 0.193 100 E C 2.359 178.808 176.600 -0.252 0.000 0.950 100 E CA 0.456 56.752 56.400 -0.174 0.000 0.840 100 E CB -0.292 29.392 29.700 -0.028 0.000 0.809 100 E HN 0.176 nan 8.360 nan 0.000 0.465 101 R N 0.288 120.647 120.500 -0.235 0.000 2.119 101 R HA -0.134 4.206 4.340 0.000 0.000 0.246 101 R C 0.827 176.926 176.300 -0.334 0.000 1.146 101 R CA 1.241 57.192 56.100 -0.247 0.000 0.962 101 R CB -0.414 29.741 30.300 -0.241 0.000 0.863 101 R HN 0.198 nan 8.270 nan 0.000 0.442 102 L N -1.832 119.066 121.223 -0.542 0.000 2.400 102 L HA 0.229 4.569 4.340 0.000 0.000 0.264 102 L C 1.106 177.662 176.870 -0.522 0.000 1.061 102 L CA -0.085 54.450 54.840 -0.509 0.000 0.799 102 L CB 0.614 42.261 42.059 -0.687 0.000 1.240 102 L HN 0.433 nan 8.230 nan 0.000 0.461 103 I N -1.071 119.201 120.570 -0.495 0.000 4.054 103 I HA -0.397 3.773 4.170 0.000 0.000 0.121 103 I C 0.978 176.881 176.117 -0.357 0.000 0.419 103 I CA 1.788 62.762 61.300 -0.543 0.000 1.233 103 I CB -0.672 36.837 38.000 -0.819 0.000 1.090 103 I HN 0.935 nan 8.210 nan 0.000 0.191 104 T N -0.216 114.155 114.554 -0.304 0.000 3.010 104 T HA 0.457 4.807 4.350 0.000 0.000 0.257 104 T C 1.186 175.800 174.700 -0.143 0.000 1.020 104 T CA 0.803 62.785 62.100 -0.197 0.000 0.938 104 T CB 0.623 69.381 68.868 -0.184 0.000 1.049 104 T HN 0.503 nan 8.240 nan 0.000 0.522 105 I N -0.735 119.743 120.570 -0.153 0.000 5.119 105 I HA 0.305 4.475 4.170 0.000 0.000 0.327 105 I C 2.206 178.282 176.117 -0.069 0.000 1.185 105 I CA 0.134 61.379 61.300 -0.092 0.000 1.452 105 I CB -0.190 37.769 38.000 -0.069 0.000 1.617 105 I HN 0.077 nan 8.210 nan 0.000 0.531 106 A N 1.465 124.232 122.820 -0.089 0.000 1.826 106 A HA -0.039 4.281 4.320 0.000 0.000 0.214 106 A C 2.232 179.731 177.584 -0.141 0.000 1.212 106 A CA 1.811 53.839 52.037 -0.015 0.000 0.605 106 A CB -0.931 18.107 19.000 0.063 0.000 0.861 106 A HN 0.072 nan 8.150 nan 0.000 0.447 107 V N 0.911 120.674 119.914 -0.253 0.000 2.370 107 V HA -0.204 3.916 4.120 0.000 0.000 0.252 107 V C -0.219 175.718 176.094 -0.262 0.000 1.068 107 V CA 2.639 64.707 62.300 -0.387 0.000 1.061 107 V CB -1.773 29.731 31.823 -0.531 0.000 0.656 107 V HN 0.396 nan 8.190 nan 0.000 0.455 108 P HA -0.129 nan 4.420 nan 0.000 0.216 108 P C 1.233 178.513 177.300 -0.033 0.000 1.153 108 P CA 0.937 64.007 63.100 -0.049 0.000 0.848 108 P CB -0.095 31.571 31.700 -0.058 0.000 0.787 109 R N 1.473 121.935 120.500 -0.063 0.000 4.576 109 R HA 0.074 4.414 4.340 0.000 0.000 0.185 109 R C 0.675 176.932 176.300 -0.072 0.000 1.837 109 R CA -0.409 55.656 56.100 -0.058 0.000 1.520 109 R CB -1.872 28.395 30.300 -0.054 0.000 1.403 109 R HN 0.299 nan 8.270 nan 0.000 0.831 110 I N -0.539 120.014 120.570 -0.028 0.000 3.393 110 I HA 0.057 4.227 4.170 0.000 0.000 0.221 110 I C 0.288 176.398 176.117 -0.012 0.000 1.310 110 I CA -0.117 61.184 61.300 0.001 0.000 0.936 110 I CB 0.584 38.668 38.000 0.139 0.000 1.610 110 I HN 0.109 nan 8.210 nan 0.000 0.896 111 R N -1.000 119.510 120.500 0.017 0.000 2.573 111 R HA 0.276 4.616 4.340 0.000 0.000 0.224 111 R C -0.193 176.122 176.300 0.025 0.000 0.904 111 R CA 0.452 56.553 56.100 0.001 0.000 0.995 111 R CB 0.210 30.502 30.300 -0.014 0.000 1.430 111 R HN 0.848 nan 8.270 nan 0.000 0.631 112 D N -1.586 118.852 120.400 0.064 0.000 3.691 112 D HA -0.037 4.603 4.640 0.000 0.000 0.377 112 D C -1.067 175.289 176.300 0.094 0.000 0.761 112 D CA -0.324 53.709 54.000 0.055 0.000 0.869 112 D CB -0.204 40.615 40.800 0.031 0.000 1.713 112 D HN -0.026 nan 8.370 nan 0.000 0.229 113 F N 2.135 122.068 119.950 -0.029 0.000 2.500 113 F HA 0.144 4.671 4.527 0.000 0.000 0.409 113 F C 0.639 176.431 175.800 -0.014 0.000 0.982 113 F CA 0.952 58.937 58.000 -0.026 0.000 1.163 113 F CB 0.508 39.486 39.000 -0.038 0.000 0.942 113 F HN -0.043 nan 8.300 nan 0.000 0.535 114 R N 3.465 123.687 120.500 -0.464 0.000 2.635 114 R HA 0.448 4.788 4.340 0.000 0.000 0.393 114 R C -0.764 175.246 176.300 -0.483 0.000 1.070 114 R CA 0.184 55.995 56.100 -0.482 0.000 1.118 114 R CB 0.533 30.719 30.300 -0.191 0.000 1.341 114 R HN 1.064 nan 8.270 nan 0.000 0.628 115 G N 0.836 109.121 108.800 -0.859 0.000 2.957 115 G HA2 0.069 4.029 3.960 0.000 0.000 0.636 115 G HA3 0.069 4.029 3.960 0.000 0.000 0.636 115 G C -2.134 172.908 174.900 0.237 0.000 1.401 115 G CA -0.755 44.191 45.100 -0.258 0.000 0.941 115 G HN 0.163 nan 8.290 nan 0.000 0.610 116 L N 2.301 123.796 121.223 0.454 0.000 2.322 116 L HA 0.893 5.233 4.340 0.000 0.000 0.279 116 L C 0.839 177.834 176.870 0.208 0.000 1.036 116 L CA -0.371 54.692 54.840 0.372 0.000 0.807 116 L CB 1.841 44.053 42.059 0.256 0.000 1.226 116 L HN 0.908 nan 8.230 nan 0.000 0.433 117 S N 2.724 118.503 115.700 0.131 0.000 2.563 117 S HA 0.433 4.903 4.470 0.000 0.000 0.284 117 S C 0.824 175.540 174.600 0.194 0.000 1.331 117 S CA 0.271 58.542 58.200 0.117 0.000 1.047 117 S CB 0.645 63.870 63.200 0.042 0.000 0.859 117 S HN 0.937 nan 8.310 nan 0.000 0.514 118 A N 3.634 126.627 122.820 0.287 0.000 2.508 118 A HA 0.349 4.669 4.320 0.000 0.000 0.257 118 A C 0.754 178.437 177.584 0.164 0.000 1.226 118 A CA -0.350 52.023 52.037 0.561 0.000 0.947 118 A CB 0.111 19.401 19.000 0.484 0.000 1.079 118 A HN 0.815 nan 8.150 nan 0.000 0.531 119 K N 0.241 120.473 120.400 -0.279 0.000 2.506 119 K HA 0.107 4.427 4.320 0.000 0.000 0.204 119 K C 0.909 176.856 176.600 -1.087 0.000 1.045 119 K CA 0.644 56.221 56.287 -1.184 0.000 1.074 119 K CB 0.584 32.751 32.500 -0.555 0.000 0.842 119 K HN 0.322 nan 8.250 nan 0.000 0.514 120 S N 0.901 116.279 115.700 -0.537 0.000 2.603 120 S HA -0.013 4.457 4.470 0.000 0.000 0.229 120 S C 0.743 175.105 174.600 -0.397 0.000 0.972 120 S CA -0.502 57.532 58.200 -0.275 0.000 0.935 120 S CB -1.011 62.205 63.200 0.026 0.000 0.769 120 S HN 0.393 nan 8.310 nan 0.000 0.536 121 F N 1.244 120.789 119.950 -0.673 0.000 2.472 121 F HA 0.466 4.993 4.527 0.000 0.000 0.312 121 F C 1.015 176.602 175.800 -0.356 0.000 1.256 121 F CA -0.979 56.466 58.000 -0.926 0.000 1.275 121 F CB 0.369 38.614 39.000 -1.259 0.000 1.228 121 F HN -0.173 nan 8.300 nan 0.000 0.567 122 D N -0.374 120.082 120.400 0.092 0.000 2.735 122 D HA 0.248 4.888 4.640 0.000 0.000 0.267 122 D C 1.652 177.972 176.300 0.034 0.000 1.081 122 D CA 1.189 55.233 54.000 0.074 0.000 0.980 122 D CB 0.009 40.822 40.800 0.023 0.000 1.129 122 D HN 0.821 nan 8.370 nan 0.000 0.459 123 G N -0.507 108.249 108.800 -0.074 0.000 4.111 123 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 123 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 123 G C 1.185 176.011 174.900 -0.123 0.000 0.822 123 G CA -0.234 44.779 45.100 -0.145 0.000 0.845 123 G HN 0.053 nan 8.290 nan 0.000 0.533 124 R N 0.716 121.173 120.500 -0.071 0.000 2.280 124 R HA 0.444 4.784 4.340 0.000 0.000 0.195 124 R C 1.823 178.099 176.300 -0.040 0.000 0.935 124 R CA 1.683 57.754 56.100 -0.049 0.000 1.033 124 R CB 0.046 30.331 30.300 -0.025 0.000 0.964 124 R HN 0.991 nan 8.270 nan 0.000 0.489 125 G N -0.876 107.905 108.800 -0.031 0.000 2.336 125 G HA2 -0.244 3.716 3.960 0.000 0.000 0.194 125 G HA3 -0.244 3.716 3.960 0.000 0.000 0.194 125 G C -0.544 174.470 174.900 0.191 0.000 0.999 125 G CA -0.154 44.975 45.100 0.048 0.000 0.669 125 G HN 0.424 nan 8.290 nan 0.000 0.482 126 N N 0.024 118.803 118.700 0.133 0.000 2.424 126 N HA 0.618 5.358 4.740 0.000 0.000 0.257 126 N C -0.738 174.927 175.510 0.259 0.000 1.250 126 N CA 0.160 53.332 53.050 0.203 0.000 0.946 126 N CB 0.588 39.135 38.487 0.099 0.000 1.175 126 N HN 0.246 nan 8.380 nan 0.000 0.477 127 Y N -0.957 119.412 120.300 0.115 0.000 2.536 127 Y HA 0.603 5.153 4.550 0.000 0.000 0.347 127 Y C -0.372 175.590 175.900 0.102 0.000 1.000 127 Y CA -0.907 57.272 58.100 0.131 0.000 1.051 127 Y CB 2.051 40.578 38.460 0.112 0.000 1.259 127 Y HN 0.637 nan 8.280 nan 0.000 0.468 128 S N 2.034 117.850 115.700 0.193 0.000 2.689 128 S HA 0.721 5.191 4.470 0.000 0.000 0.274 128 S C -1.294 173.368 174.600 0.105 0.000 1.176 128 S CA -0.929 57.352 58.200 0.134 0.000 1.014 128 S CB 0.346 63.593 63.200 0.078 0.000 1.071 128 S HN 0.606 nan 8.310 nan 0.000 0.478 129 M N 1.361 121.031 119.600 0.117 0.000 2.149 129 M HA 0.719 5.199 4.480 0.000 0.000 0.273 129 M C -0.039 176.299 176.300 0.063 0.000 0.972 129 M CA -0.549 54.798 55.300 0.079 0.000 0.984 129 M CB 1.325 33.978 32.600 0.089 0.000 1.699 129 M HN 0.649 nan 8.290 nan 0.000 0.462 130 G N 1.925 110.750 108.800 0.042 0.000 2.313 130 G HA2 0.372 4.332 3.960 0.000 0.000 0.250 130 G HA3 0.372 4.332 3.960 0.000 0.000 0.250 130 G C 0.927 175.837 174.900 0.016 0.000 1.281 130 G CA -0.351 44.769 45.100 0.034 0.000 0.917 130 G HN 1.206 nan 8.290 nan 0.000 0.501 131 V N 1.125 121.048 119.914 0.015 0.000 3.140 131 V HA -0.123 3.997 4.120 0.000 0.000 0.269 131 V C 1.981 178.051 176.094 -0.040 0.000 1.149 131 V CA 1.369 63.655 62.300 -0.024 0.000 1.162 131 V CB -0.732 31.076 31.823 -0.024 0.000 0.756 131 V HN 0.868 nan 8.190 nan 0.000 0.523 132 R N -0.251 120.238 120.500 -0.019 0.000 3.943 132 R HA -0.207 4.133 4.340 0.000 0.000 0.459 132 R C 0.412 176.692 176.300 -0.033 0.000 0.939 132 R CA 1.826 57.914 56.100 -0.019 0.000 1.515 132 R CB -1.626 28.665 30.300 -0.015 0.000 2.164 132 R HN 0.983 nan 8.270 nan 0.000 0.516 133 E N 0.411 120.577 120.200 -0.055 0.000 3.260 133 E HA -0.042 4.308 4.350 0.000 0.000 0.328 133 E C -1.288 175.222 176.600 -0.150 0.000 1.112 133 E CA -0.189 56.164 56.400 -0.078 0.000 0.898 133 E CB 0.603 30.261 29.700 -0.070 0.000 1.191 133 E HN 0.148 nan 8.360 nan 0.000 0.480 134 Q N 5.439 125.141 119.800 -0.163 0.000 2.256 134 Q HA 0.010 4.350 4.340 0.000 0.000 0.281 134 Q C 1.207 176.913 176.000 -0.490 0.000 1.162 134 Q CA 0.237 55.836 55.803 -0.341 0.000 0.943 134 Q CB -0.200 28.440 28.738 -0.162 0.000 1.195 134 Q HN 0.585 nan 8.270 nan 0.000 0.403 135 I N 3.392 123.529 120.570 -0.722 0.000 3.185 135 I HA -0.216 3.954 4.170 0.000 0.000 0.286 135 I C 0.506 176.377 176.117 -0.410 0.000 1.323 135 I CA 0.514 61.506 61.300 -0.514 0.000 1.392 135 I CB -0.355 37.368 38.000 -0.462 0.000 1.063 135 I HN 0.703 nan 8.210 nan 0.000 0.525 136 I N -1.278 119.037 120.570 -0.426 0.000 5.636 136 I HA -0.330 3.840 4.170 0.000 0.000 0.161 136 I C 0.800 177.053 176.117 0.226 0.000 1.815 136 I CA 0.476 61.745 61.300 -0.052 0.000 2.037 136 I CB -3.362 34.668 38.000 0.049 0.000 3.369 136 I HN 0.580 nan 8.210 nan 0.000 0.170 137 F N 1.378 121.401 119.950 0.121 0.000 2.668 137 F HA 0.198 4.725 4.527 0.000 0.000 0.338 137 F C -1.045 174.893 175.800 0.231 0.000 1.194 137 F CA -1.697 56.393 58.000 0.149 0.000 1.385 137 F CB -1.115 37.911 39.000 0.043 0.000 1.088 137 F HN -0.107 nan 8.300 nan 0.000 0.624 138 P HA -0.209 nan 4.420 nan 0.000 0.050 138 P C -0.412 176.865 177.300 -0.039 0.000 0.568 138 P CA 1.076 64.351 63.100 0.290 0.000 1.049 138 P CB -0.188 31.605 31.700 0.154 0.000 1.751 139 E N 1.096 121.083 120.200 -0.355 0.000 2.405 139 E HA 0.375 4.725 4.350 0.000 0.000 0.249 139 E C 0.454 176.762 176.600 -0.486 0.000 1.028 139 E CA -1.238 54.986 56.400 -0.295 0.000 0.897 139 E CB 1.057 30.672 29.700 -0.142 0.000 1.262 139 E HN 0.103 nan 8.360 nan 0.000 0.442 140 I N 2.274 122.680 120.570 -0.273 0.000 2.406 140 I HA -0.007 4.163 4.170 0.000 0.000 0.293 140 I C -0.158 175.825 176.117 -0.224 0.000 1.101 140 I CA 0.324 61.495 61.300 -0.214 0.000 1.334 140 I CB -0.035 37.899 38.000 -0.111 0.000 1.421 140 I HN 0.326 nan 8.210 nan 0.000 0.513 141 D N 5.322 125.579 120.400 -0.239 0.000 3.205 141 D HA -0.224 4.416 4.640 0.000 0.000 0.227 141 D C 0.714 176.979 176.300 -0.059 0.000 1.171 141 D CA 0.664 54.614 54.000 -0.082 0.000 0.929 141 D CB -0.197 40.593 40.800 -0.017 0.000 0.900 141 D HN 0.539 nan 8.370 nan 0.000 0.404 142 Y N 0.377 120.690 120.300 0.020 0.000 2.321 142 Y HA -0.282 4.268 4.550 0.000 0.000 0.281 142 Y C 2.327 178.231 175.900 0.008 0.000 1.200 142 Y CA 1.806 59.917 58.100 0.019 0.000 1.269 142 Y CB -0.308 38.163 38.460 0.017 0.000 0.972 142 Y HN 0.423 nan 8.280 nan 0.000 0.550 143 D N -0.040 120.456 120.400 0.160 0.000 2.323 143 D HA -0.041 4.599 4.640 0.000 0.000 0.218 143 D C 0.526 176.854 176.300 0.047 0.000 0.973 143 D CA 0.441 54.493 54.000 0.088 0.000 0.890 143 D CB -0.370 40.476 40.800 0.076 0.000 1.011 143 D HN 0.271 nan 8.370 nan 0.000 0.499 144 K N 1.687 122.108 120.400 0.035 0.000 3.173 144 K HA 0.246 4.566 4.320 0.000 0.000 0.255 144 K C 0.509 177.106 176.600 -0.005 0.000 1.235 144 K CA -0.356 55.938 56.287 0.012 0.000 1.250 144 K CB 0.997 33.501 32.500 0.008 0.000 1.382 144 K HN 0.150 nan 8.250 nan 0.000 0.421 145 V N -3.201 116.712 119.914 -0.001 0.000 3.842 145 V HA 0.424 4.544 4.120 0.000 0.000 0.281 145 V C -0.060 176.030 176.094 -0.006 0.000 1.228 145 V CA -0.837 61.456 62.300 -0.013 0.000 0.897 145 V CB 0.843 32.660 31.823 -0.009 0.000 1.257 145 V HN 0.070 nan 8.190 nan 0.000 0.451 146 D N -0.514 119.882 120.400 -0.006 0.000 2.269 146 D HA 0.275 4.915 4.640 0.000 0.000 0.244 146 D C -0.043 176.256 176.300 -0.002 0.000 0.992 146 D CA -0.846 53.151 54.000 -0.005 0.000 0.894 146 D CB 1.520 42.316 40.800 -0.007 0.000 1.248 146 D HN 0.741 nan 8.370 nan 0.000 0.468 147 R N 3.266 123.764 120.500 -0.004 0.000 2.501 147 R HA 0.112 4.452 4.340 0.000 0.000 0.319 147 R C 0.622 176.919 176.300 -0.006 0.000 0.913 147 R CA 0.490 56.587 56.100 -0.004 0.000 1.104 147 R CB -0.985 29.312 30.300 -0.005 0.000 0.901 147 R HN 0.541 nan 8.270 nan 0.000 0.407 148 V N 2.868 122.778 119.914 -0.007 0.000 2.102 148 V HA -0.369 3.751 4.120 0.000 0.000 0.121 148 V C 0.293 176.381 176.094 -0.011 0.000 2.705 148 V CA 1.387 63.680 62.300 -0.013 0.000 2.040 148 V CB -0.406 31.409 31.823 -0.014 0.000 1.194 148 V HN 1.027 nan 8.190 nan 0.000 0.445 149 R N 0.275 120.766 120.500 -0.015 0.000 5.659 149 R HA 0.430 4.770 4.340 0.000 0.000 0.059 149 R C 0.825 177.121 176.300 -0.008 0.000 0.730 149 R CA 1.450 57.547 56.100 -0.005 0.000 1.321 149 R CB -0.932 29.372 30.300 0.007 0.000 1.084 149 R HN 3.072 nan 8.270 nan 0.000 0.407 150 G N 2.096 110.886 108.800 -0.017 0.000 2.977 150 G HA2 -0.004 3.956 3.960 0.000 0.000 0.686 150 G HA3 -0.004 3.956 3.960 0.000 0.000 0.686 150 G C -0.537 174.371 174.900 0.013 0.000 1.088 150 G CA 0.198 45.289 45.100 -0.014 0.000 0.845 150 G HN 0.699 nan 8.290 nan 0.000 0.565 151 L N -1.448 119.792 121.223 0.028 0.000 2.669 151 L HA 1.066 5.406 4.340 0.000 0.000 0.255 151 L C -1.060 175.840 176.870 0.050 0.000 1.123 151 L CA -1.208 53.660 54.840 0.047 0.000 0.941 151 L CB 1.476 43.585 42.059 0.084 0.000 1.552 151 L HN 0.429 nan 8.230 nan 0.000 0.394 152 D N 0.172 120.604 120.400 0.053 0.000 2.527 152 D HA 0.805 5.445 4.640 0.000 0.000 0.233 152 D C -1.078 175.265 176.300 0.072 0.000 1.063 152 D CA 0.166 54.200 54.000 0.055 0.000 0.880 152 D CB 2.609 43.432 40.800 0.037 0.000 1.457 152 D HN 0.663 nan 8.370 nan 0.000 0.475 153 I N 0.600 121.225 120.570 0.092 0.000 2.571 153 I HA 0.253 4.423 4.170 0.000 0.000 0.289 153 I C -0.729 175.462 176.117 0.124 0.000 1.115 153 I CA -0.579 60.790 61.300 0.116 0.000 1.045 153 I CB 2.409 40.528 38.000 0.198 0.000 1.238 153 I HN 0.028 nan 8.210 nan 0.000 0.424 154 T N 6.155 120.768 114.554 0.098 0.000 2.809 154 T HA 0.393 4.743 4.350 0.000 0.000 0.296 154 T C 1.081 175.848 174.700 0.111 0.000 1.015 154 T CA -0.341 61.824 62.100 0.108 0.000 0.954 154 T CB 1.401 70.308 68.868 0.065 0.000 0.950 154 T HN 0.304 nan 8.240 nan 0.000 0.450 155 I N 1.800 122.475 120.570 0.175 0.000 2.113 155 I HA -0.101 4.069 4.170 0.000 0.000 0.238 155 I C 1.061 177.215 176.117 0.062 0.000 1.070 155 I CA 0.859 62.246 61.300 0.145 0.000 1.332 155 I CB -0.736 37.395 38.000 0.218 0.000 1.044 155 I HN 0.742 nan 8.210 nan 0.000 0.402 156 T N 1.078 115.692 114.554 0.099 0.000 2.260 156 T HA -0.168 4.182 4.350 0.000 0.000 0.543 156 T C -0.022 174.688 174.700 0.017 0.000 0.855 156 T CA 0.672 62.806 62.100 0.056 0.000 2.888 156 T CB -1.323 67.553 68.868 0.012 0.000 1.762 156 T HN 0.560 nan 8.240 nan 0.000 0.477 157 T N 1.372 115.955 114.554 0.049 0.000 2.943 157 T HA 0.622 4.972 4.350 0.000 0.000 0.284 157 T C 1.579 176.279 174.700 0.000 0.000 1.015 157 T CA 0.044 62.151 62.100 0.011 0.000 1.042 157 T CB 1.278 70.172 68.868 0.043 0.000 1.055 157 T HN 0.804 nan 8.240 nan 0.000 0.500 158 T N 1.204 115.746 114.554 -0.020 0.000 3.439 158 T HA 0.410 4.760 4.350 0.000 0.000 0.251 158 T C 0.694 175.371 174.700 -0.039 0.000 1.108 158 T CA -0.112 61.972 62.100 -0.027 0.000 0.982 158 T CB -0.778 68.076 68.868 -0.025 0.000 1.024 158 T HN 0.722 nan 8.240 nan 0.000 0.573 159 A N 1.676 124.480 122.820 -0.027 0.000 2.386 159 A HA 0.472 4.792 4.320 0.000 0.000 0.248 159 A C 1.347 178.897 177.584 -0.057 0.000 1.082 159 A CA -0.453 51.552 52.037 -0.053 0.000 0.789 159 A CB 0.510 19.497 19.000 -0.021 0.000 1.025 159 A HN 0.689 nan 8.150 nan 0.000 0.490 160 K N 0.146 120.496 120.400 -0.083 0.000 2.323 160 K HA 0.123 4.443 4.320 0.000 0.000 0.197 160 K C 0.329 176.890 176.600 -0.064 0.000 1.043 160 K CA 0.942 57.188 56.287 -0.068 0.000 0.997 160 K CB 0.083 32.541 32.500 -0.071 0.000 0.807 160 K HN 0.599 nan 8.250 nan 0.000 0.497 161 S N 1.112 116.766 115.700 -0.077 0.000 2.547 161 S HA 0.126 4.596 4.470 0.000 0.000 0.281 161 S C 0.302 174.846 174.600 -0.094 0.000 1.118 161 S CA -0.732 57.416 58.200 -0.086 0.000 0.947 161 S CB 1.742 64.901 63.200 -0.069 0.000 1.053 161 S HN 0.245 nan 8.310 nan 0.000 0.482 162 D N 1.955 122.245 120.400 -0.184 0.000 2.203 162 D HA -0.300 4.340 4.640 0.000 0.000 0.199 162 D C 1.192 177.431 176.300 -0.102 0.000 0.997 162 D CA 1.672 55.508 54.000 -0.275 0.000 0.863 162 D CB -0.263 39.988 40.800 -0.916 0.000 0.928 162 D HN 0.846 nan 8.370 nan 0.000 0.458 163 E N 1.217 121.361 120.200 -0.094 0.000 2.031 163 E HA -0.219 4.131 4.350 0.000 0.000 0.193 163 E C 1.961 178.645 176.600 0.140 0.000 0.994 163 E CA 1.100 57.534 56.400 0.055 0.000 0.800 163 E CB 0.007 29.756 29.700 0.082 0.000 0.752 163 E HN 0.343 nan 8.360 nan 0.000 0.447 164 E N -0.445 119.753 120.200 -0.004 0.000 2.267 164 E HA -0.158 4.192 4.350 0.000 0.000 0.197 164 E C 1.945 178.541 176.600 -0.005 0.000 0.998 164 E CA 0.696 56.963 56.400 -0.220 0.000 0.830 164 E CB -0.158 29.303 29.700 -0.399 0.000 0.751 164 E HN 0.453 nan 8.360 nan 0.000 0.491 165 G N 1.162 110.032 108.800 0.116 0.000 2.448 165 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 165 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 165 G C 1.582 176.551 174.900 0.116 0.000 1.135 165 G CA 0.214 45.451 45.100 0.228 0.000 0.784 165 G HN 0.096 nan 8.290 nan 0.000 0.543 166 R N 0.749 121.357 120.500 0.179 0.000 2.070 166 R HA 0.064 4.404 4.340 0.000 0.000 0.233 166 R C 3.031 179.269 176.300 -0.103 0.000 1.137 166 R CA 1.460 57.562 56.100 0.004 0.000 0.945 166 R CB -0.511 29.843 30.300 0.089 0.000 0.845 166 R HN 0.298 nan 8.270 nan 0.000 0.430 167 A N 1.473 124.346 122.820 0.088 0.000 1.865 167 A HA -0.122 4.198 4.320 0.000 0.000 0.217 167 A C 1.190 178.767 177.584 -0.012 0.000 1.191 167 A CA 0.839 52.939 52.037 0.106 0.000 0.623 167 A CB -0.742 18.530 19.000 0.453 0.000 0.826 167 A HN 0.201 nan 8.150 nan 0.000 0.444 168 L N -0.504 120.721 121.223 0.004 0.000 2.461 168 L HA 0.165 4.505 4.340 0.000 0.000 0.259 168 L C 1.317 178.137 176.870 -0.083 0.000 1.248 168 L CA 1.274 56.080 54.840 -0.057 0.000 0.823 168 L CB 0.677 42.764 42.059 0.047 0.000 1.111 168 L HN 0.697 nan 8.230 nan 0.000 0.516 169 L N 0.633 121.927 121.223 0.119 0.000 3.461 169 L HA -0.397 3.943 4.340 0.000 0.000 0.094 169 L C 1.831 179.006 176.870 0.508 0.000 4.424 169 L CA 1.632 56.779 54.840 0.511 0.000 0.523 169 L CB -1.960 39.914 42.059 -0.308 0.000 3.542 169 L HN 0.730 nan 8.230 nan 0.000 0.792 170 A N -0.363 122.550 122.820 0.154 0.000 2.070 170 A HA 0.181 4.501 4.320 0.000 0.000 0.220 170 A C 2.265 179.877 177.584 0.047 0.000 1.159 170 A CA 2.347 54.465 52.037 0.135 0.000 0.656 170 A CB -0.629 18.222 19.000 -0.249 0.000 0.800 170 A HN 0.754 nan 8.150 nan 0.000 0.453 171 A N -1.111 121.589 122.820 -0.200 0.000 2.131 171 A HA 0.223 4.543 4.320 0.000 0.000 0.220 171 A C 0.965 178.478 177.584 -0.119 0.000 1.158 171 A CA 0.944 52.812 52.037 -0.280 0.000 0.665 171 A CB -0.468 18.216 19.000 -0.528 0.000 0.795 171 A HN 0.432 nan 8.150 nan 0.000 0.460 172 F N -0.993 119.228 119.950 0.451 0.000 2.690 172 F HA 0.346 4.873 4.527 0.000 0.000 0.332 172 F C 0.446 176.390 175.800 0.239 0.000 1.215 172 F CA -1.314 56.914 58.000 0.382 0.000 1.086 172 F CB -0.125 39.166 39.000 0.486 0.000 1.828 172 F HN -0.110 nan 8.300 nan 0.000 0.519 173 D N 0.386 120.971 120.400 0.308 0.000 3.060 173 D HA 0.072 4.712 4.640 0.000 0.000 0.245 173 D C -0.831 175.544 176.300 0.125 0.000 1.274 173 D CA 0.309 54.386 54.000 0.129 0.000 0.864 173 D CB -0.704 40.067 40.800 -0.048 0.000 1.073 173 D HN 0.090 nan 8.370 nan 0.000 0.473 174 F N 2.617 122.708 119.950 0.234 0.000 2.434 174 F HA 0.124 4.651 4.527 0.000 0.000 0.358 174 F C -0.878 175.117 175.800 0.326 0.000 1.136 174 F CA -1.950 56.204 58.000 0.257 0.000 1.157 174 F CB 1.144 40.453 39.000 0.516 0.000 1.167 174 F HN -0.031 nan 8.300 nan 0.000 0.539 175 P HA -0.278 nan 4.420 nan 0.000 0.216 175 P C 0.529 178.145 177.300 0.527 0.000 1.167 175 P CA 1.429 64.749 63.100 0.365 0.000 0.914 175 P CB 0.129 32.066 31.700 0.396 0.000 0.793 176 F N -2.187 118.007 119.950 0.406 0.000 2.044 176 F HA -0.254 4.273 4.527 0.000 0.000 0.285 176 F C 1.182 177.119 175.800 0.228 0.000 0.130 176 F CA 1.231 59.420 58.000 0.314 0.000 0.824 176 F CB -1.083 38.055 39.000 0.230 0.000 3.705 176 F HN 0.176 nan 8.300 nan 0.000 0.324 177 R N 0.934 121.704 120.500 0.449 0.000 2.692 177 R HA 0.539 4.879 4.340 0.000 0.000 0.269 177 R C -1.545 174.868 176.300 0.188 0.000 1.030 177 R CA -0.955 55.286 56.100 0.235 0.000 0.882 177 R CB 1.799 32.203 30.300 0.173 0.000 1.250 177 R HN 0.558 nan 8.270 nan 0.000 0.465 178 K N 0.000 120.467 120.400 0.111 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.335 56.287 0.080 0.000 0.838 178 K CB 0.000 32.534 32.500 0.056 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543